CID 479339

Schembl12290150

Structural Information

Molecular Formula
C15H9N3O2
SMILES
CC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C15H9N3O2/c1-8-2-3-12-9(6-8)13(19)14-17-11-4-5-16-7-10(11)15(20)18(12)14/h2-7H,1H3
InChIKey
HJEDFLMBDMLNPF-UHFFFAOYSA-N
Compound name
14-methyl-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

263.0695 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07678 158.5
[M+Na]+ 286.05872 172.2
[M-H]- 262.06222 162.3
[M+NH4]+ 281.10332 176.4
[M+K]+ 302.03266 166.0
[M+H-H2O]+ 246.06676 149.8
[M+HCOO]- 308.06770 177.7
[M+CH3COO]- 322.08335 171.4
[M+Na-2H]- 284.04417 165.6
[M]+ 263.06895 162.3
[M]- 263.07005 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe